N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(4-methylphenyl)sulfonylbutanamide

C21H19FN2O3S2 — CID 41087281

IUPACN-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(4-methylphenyl)sulfonylbutanamide
SMILESC#CCn1/c(=N/C(=O)CCCS(=O)(=O)c2ccc(C)cc2)sc2cc(F)ccc21
InChIInChI=1S/C21H19FN2O3S2/c1-3-12-24-18-11-8-16(22)14-19(18)28-21(24)23-20(25)5-4-13-29(26,27)17-9-6-15(2)7-10-17/h1,6-11,14H,4-5,12-13H2,2H3/b23-21-
InChIKeyTVNISEPUYMVWSM-LNVKXUELSA-N
MW430.53 g/mol
LogP3.46
Rot. Bonds6

About N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(4-methylphenyl)sulfonylbutanamide

N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(4-methylphenyl)sulfonylbutanamide (PubChem CID 41087281) has the molecular formula C21H19FN2O3S2 and a molecular weight of 430.53 g/mol. Its IUPAC name is N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(4-methylphenyl)sulfonylbutanamide.

Molecular Properties

Compound NameN-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(4-methylphenyl)sulfonylbutanamide
PubChem CID41087281
Molecular FormulaC21H19FN2O3S2
Molecular Weight430.53 g/mol
Exact Mass430.08
IUPAC NameN-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(4-methylphenyl)sulfonylbutanamide
SMILESC#CCn1/c(=N/C(=O)CCCS(=O)(=O)c2ccc(C)cc2)sc2cc(F)ccc21
InChIInChI=1S/C21H19FN2O3S2/c1-3-12-24-18-11-8-16(22)14-19(18)28-21(24)23-20(25)5-4-13-29(26,27)17-9-6-15(2)7-10-17/h1,6-11,14H,4-5,12-13H2,2H3/b23-21-
InChIKeyTVNISEPUYMVWSM-LNVKXUELSA-N
XLogP3.46
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-(4-methoxyphenyl)sulfonyl-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)butanamide
CID 41087399
N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(4-fluorophenyl)sulfonylbutanamide
CID 41087486
3-(4-methoxyphenyl)sulfonyl-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)propanamide
CID 41324224
4-(4-methoxyphenyl)sulfonyl-N-(6-methylsulfanyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)butanamide
CID 41087465
N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methylbutanamide
CID 43945088
ethyl 2-[6-chloro-2-[4-(4-methylphenyl)sulfonylbutanoylimino]-1,3-benzothiazol-3-yl]acetate
CID 25407115
N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-(4-methylphenyl)sulfonylbutanamide
CID 41087270
methyl 2-[6-ethyl-2-[4-(4-methylphenyl)sulfonylbutanoylimino]-1,3-benzothiazol-3-yl]acetate
CID 41087295
methyl 2-[2-[4-(4-methylphenyl)sulfonylbutanoylimino]-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
CID 41087302
N-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-4-(4-fluorophenyl)sulfonylbutanamide
CID 40699846
methyl 2-[2-[4-(4-fluorophenyl)sulfonylbutanoylimino]-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
CID 41087520
N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(3-methylphenoxy)acetamide
CID 43945110

Frequently Asked Questions

What is the IUPAC name of N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(4-methylphenyl)sulfonylbutanamide?
The IUPAC name of N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(4-methylphenyl)sulfonylbutanamide (CID 41087281) is N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(4-methylphenyl)sulfonylbutanamide.
What is the SMILES notation for N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(4-methylphenyl)sulfonylbutanamide?
The canonical SMILES for N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(4-methylphenyl)sulfonylbutanamide is C#CCn1/c(=N/C(=O)CCCS(=O)(=O)c2ccc(C)cc2)sc2cc(F)ccc21.
What is the InChIKey of N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(4-methylphenyl)sulfonylbutanamide?
The InChIKey is TVNISEPUYMVWSM-LNVKXUELSA-N. The full InChI is InChI=1S/C21H19FN2O3S2/c1-3-12-24-18-11-8-16(22)14-19(18)28-21(24)23-20(25)5-4-13-29(26,27)17-9-6-15(2)7-10-17/h1,6-11,14H,4-5,12-13H2,2H3/b23-21-.
What are the key properties of N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(4-methylphenyl)sulfonylbutanamide?
N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(4-methylphenyl)sulfonylbutanamide has a molecular weight of 430.53 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(4-methylphenyl)sulfonylbutanamide is sourced from PubChem (CID 41087281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).